CdH5O3
Alexandria ALEXAlex-ID: agm072453993 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_874_spg1
Cd(HO)2 Cd H2O
2024-09-24 11:50:42.498431
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072453993).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm072453993
data_agm072453993
_cell_length_a 3.24029
_cell_length_b 4.38529
_cell_length_c 7.07407
_cell_angle_alpha 89.32969
_cell_angle_beta 99.90132
_cell_angle_gamma 99.24461
_cell_volume 97.72323
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cd1 Cd 0.31710 0.86460 0.06490 1.00000
H1 H 0.72424 0.38988 0.98978 1.00000
H2 H 0.60523 0.47167 0.50782 1.00000
H3 H 0.56339 0.73482 0.64287 1.00000
H4 H 0.02368 0.26652 0.28966 1.00000
H5 H 0.02338 0.98673 0.43994 1.00000
O1 O 0.77044 0.65885 0.57773 1.00000
O2 O 0.20877 0.13507 0.37133 1.00000
O3 O 0.76375 0.49188 0.11595 1.00000
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